N,4-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 615916
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)N(C(c2nocc2)C)C)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N(C(c1nocc1)C)C
• InChI: InChI=1S/C17H20N4O3/c1-11-4-5-13(10-15(11)21-8-7-18-17(21)23)16(22)20(3)12(2)14-6-9-24-19-14/h4-6,9-10,12H,7-8H2,1-3H3,(H,18,23)
• InChIKey: REWFTWMKAGEZGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N,4-dimethyl-N-[1-(1,2-oxazol-3-yl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-(1-isoxazol-3-ylethyl)-N,4-dimethyl-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.584643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3442961
• LogD (pH = 7.4): 1.3442963
• Log P: 1.3442963
• 摩尔折射率: 89.5806 cm^3
• 极化性: 33.201553 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.17
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 4